REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b20_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGSTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.045 176.094 -0.082 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 3 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 4 I N 5.456 125.966 120.570 -0.100 0.000 2.306 4 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 4 I C 0.262 176.360 176.117 -0.032 0.000 1.036 4 I CA -0.061 61.201 61.300 -0.063 0.000 1.221 4 I CB 1.128 39.071 38.000 -0.095 0.000 1.385 4 I HN 0.866 nan 8.210 nan 0.000 0.472 5 N N 3.331 122.014 118.700 -0.027 0.000 2.217 5 N HA 0.015 4.755 4.740 -0.000 0.000 0.239 5 N C -0.124 175.352 175.510 -0.056 0.000 1.330 5 N CA -0.395 52.649 53.050 -0.011 0.000 0.838 5 N CB 0.206 38.647 38.487 -0.077 0.000 1.287 5 N HN 0.467 nan 8.380 nan 0.000 0.498 6 T N -3.059 111.469 114.554 -0.044 0.000 2.927 6 T HA 0.465 4.815 4.350 -0.000 0.000 0.281 6 T C 0.980 175.639 174.700 -0.068 0.000 0.998 6 T CA -0.576 61.475 62.100 -0.081 0.000 1.019 6 T CB 0.658 69.528 68.868 0.004 0.000 1.061 6 T HN -0.146 nan 8.240 nan 0.000 0.518 7 F N 0.837 120.821 119.950 0.058 0.000 2.069 7 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 7 F C 2.438 178.272 175.800 0.057 0.000 1.113 7 F CA 1.672 59.709 58.000 0.061 0.000 1.214 7 F CB -0.597 38.432 39.000 0.049 0.000 0.978 7 F HN 0.603 nan 8.300 nan 0.000 0.474 8 D N -0.325 120.212 120.400 0.229 0.000 2.117 8 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 8 D C 2.496 178.864 176.300 0.113 0.000 0.987 8 D CA 1.489 55.576 54.000 0.145 0.000 0.829 8 D CB -0.859 40.004 40.800 0.104 0.000 0.961 8 D HN 0.373 nan 8.370 nan 0.000 0.460 9 G N 0.969 109.827 108.800 0.096 0.000 2.433 9 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 9 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 9 G C 1.889 176.857 174.900 0.113 0.000 1.186 9 G CA 0.740 45.894 45.100 0.090 0.000 0.779 9 G HN 0.224 nan 8.290 nan 0.000 0.543 10 V N 1.470 121.439 119.914 0.093 0.000 2.453 10 V HA -0.038 4.082 4.120 -0.000 0.000 0.247 10 V C 3.298 179.453 176.094 0.101 0.000 1.048 10 V CA 1.776 64.124 62.300 0.080 0.000 1.049 10 V CB -0.724 31.118 31.823 0.033 0.000 0.672 10 V HN 0.476 nan 8.190 nan 0.000 0.457 11 A N 0.095 122.990 122.820 0.125 0.000 1.908 11 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 11 A C 2.002 179.634 177.584 0.081 0.000 1.181 11 A CA 2.132 54.243 52.037 0.123 0.000 0.627 11 A CB -0.580 18.507 19.000 0.144 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.445 12 D N -1.967 118.479 120.400 0.076 0.000 2.149 12 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 12 D C 1.670 177.964 176.300 -0.010 0.000 0.972 12 D CA 1.234 55.246 54.000 0.020 0.000 0.835 12 D CB -0.412 40.406 40.800 0.029 0.000 0.966 12 D HN 0.589 nan 8.370 nan 0.000 0.476 13 Y N 1.428 121.709 120.300 -0.033 0.000 2.181 13 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 13 Y C 2.234 178.054 175.900 -0.134 0.000 1.146 13 Y CA 1.253 59.356 58.100 0.005 0.000 1.164 13 Y CB -0.301 38.185 38.460 0.044 0.000 0.982 13 Y HN -0.106 nan 8.280 nan 0.000 0.515 14 L N -0.271 120.963 121.223 0.018 0.000 2.046 14 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 14 L C 2.445 179.050 176.870 -0.443 0.000 1.077 14 L CA 1.583 56.316 54.840 -0.178 0.000 0.747 14 L CB -0.555 41.470 42.059 -0.057 0.000 0.896 14 L HN 0.273 nan 8.230 nan 0.000 0.432 15 Q N -1.078 118.569 119.800 -0.255 0.000 2.230 15 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 15 Q C 2.057 177.721 176.000 -0.560 0.000 0.963 15 Q CA 1.683 57.327 55.803 -0.264 0.000 0.866 15 Q CB -0.017 28.686 28.738 -0.058 0.000 0.931 15 Q HN 0.503 nan 8.270 nan 0.000 0.452 16 T N -0.589 113.524 114.554 -0.736 0.000 2.901 16 T HA -0.034 4.316 4.350 -0.000 0.000 0.252 16 T C 0.778 174.573 174.700 -1.507 0.000 1.035 16 T CA 0.876 62.355 62.100 -1.035 0.000 1.142 16 T CB -0.026 68.165 68.868 -1.130 0.000 0.869 16 T HN 0.251 nan 8.240 nan 0.000 0.442 17 Y N -0.054 119.609 120.300 -1.062 0.000 2.467 17 Y HA 0.297 4.847 4.550 0.000 0.000 0.250 17 Y C 0.260 175.654 175.900 -0.844 0.000 1.155 17 Y CA -1.112 56.426 58.100 -0.936 0.000 1.249 17 Y CB -0.573 37.337 38.460 -0.917 0.000 1.146 17 Y HN 0.377 nan 8.280 nan 0.000 0.524 18 H N 0.706 119.361 119.070 -0.692 0.000 2.677 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.321 18 H C -0.198 174.903 175.328 -0.378 0.000 1.171 18 H CA 0.832 56.199 56.048 -1.134 0.000 1.139 18 H CB -1.592 27.670 29.762 -0.834 0.000 1.515 18 H HN 0.455 nan 8.280 nan 0.000 0.423 19 K N -1.173 119.151 120.400 -0.126 0.000 2.703 19 K HA 0.401 4.720 4.320 -0.000 0.000 0.285 19 K C -1.330 175.358 176.600 0.147 0.000 1.014 19 K CA -1.111 55.254 56.287 0.130 0.000 0.858 19 K CB 1.195 33.792 32.500 0.162 0.000 1.467 19 K HN 0.048 nan 8.250 nan 0.000 0.383 20 L N 1.610 122.873 121.223 0.067 0.000 2.436 20 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 20 L C -1.883 174.965 176.870 -0.037 0.000 1.168 20 L CA -1.922 52.885 54.840 -0.056 0.000 0.815 20 L CB 0.279 42.223 42.059 -0.192 0.000 1.109 20 L HN 0.567 nan 8.230 nan 0.000 0.462 21 P HA -0.033 nan 4.420 nan 0.000 0.269 21 P C -0.345 176.897 177.300 -0.096 0.000 1.211 21 P CA -0.122 62.636 63.100 -0.570 0.000 0.781 21 P CB 0.452 31.781 31.700 -0.619 0.000 0.877 22 D N 0.191 120.516 120.400 -0.125 0.000 2.378 22 D HA -0.110 4.530 4.640 -0.000 0.000 0.222 22 D C 1.233 177.494 176.300 -0.066 0.000 0.980 22 D CA 0.799 54.769 54.000 -0.049 0.000 0.907 22 D CB -0.512 40.257 40.800 -0.052 0.000 0.899 22 D HN 0.483 nan 8.370 nan 0.000 0.527 23 N N -0.134 118.485 118.700 -0.134 0.000 2.383 23 N HA -0.142 4.598 4.740 -0.000 0.000 0.192 23 N C -0.412 174.865 175.510 -0.389 0.000 1.141 23 N CA -0.052 52.851 53.050 -0.245 0.000 0.851 23 N CB -0.183 38.118 38.487 -0.311 0.000 0.976 23 N HN 0.122 nan 8.380 nan 0.000 0.465 24 Y N 1.488 121.739 120.300 -0.081 0.000 2.330 24 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 24 Y C 0.682 176.552 175.900 -0.049 0.000 1.036 24 Y CA -1.062 56.999 58.100 -0.065 0.000 1.125 24 Y CB 1.296 39.732 38.460 -0.041 0.000 1.194 24 Y HN -0.020 nan 8.280 nan 0.000 0.469 25 I N -0.514 120.091 120.570 0.058 0.000 2.846 25 I HA 0.731 4.901 4.170 -0.000 0.000 0.307 25 I C 0.014 176.150 176.117 0.031 0.000 1.053 25 I CA -1.090 60.229 61.300 0.030 0.000 1.050 25 I CB 2.158 40.140 38.000 -0.031 0.000 1.239 25 I HN 0.538 nan 8.210 nan 0.000 0.439 26 T N 0.245 114.827 114.554 0.045 0.000 2.754 26 T HA 0.322 4.671 4.350 -0.000 0.000 0.286 26 T C 0.800 175.513 174.700 0.021 0.000 0.997 26 T CA -0.453 61.678 62.100 0.052 0.000 0.982 26 T CB 1.246 70.160 68.868 0.077 0.000 1.027 26 T HN 0.770 nan 8.240 nan 0.000 0.529 27 K N 0.147 120.584 120.400 0.060 0.000 2.032 27 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 27 K C 2.687 179.411 176.600 0.206 0.000 1.048 27 K CA 1.511 57.885 56.287 0.144 0.000 0.927 27 K CB -0.545 32.114 32.500 0.266 0.000 0.712 27 K HN 0.604 nan 8.250 nan 0.000 0.441 28 S N 1.030 116.818 115.700 0.146 0.000 2.368 28 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 28 S C 1.766 176.433 174.600 0.111 0.000 1.030 28 S CA 1.414 59.691 58.200 0.127 0.000 0.999 28 S CB -0.094 63.160 63.200 0.091 0.000 0.844 28 S HN 0.257 nan 8.310 nan 0.000 0.459 29 E N 0.561 120.811 120.200 0.082 0.000 2.110 29 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 29 E C 2.329 178.969 176.600 0.067 0.000 0.988 29 E CA 1.082 57.519 56.400 0.062 0.000 0.804 29 E CB -0.284 29.440 29.700 0.040 0.000 0.745 29 E HN 0.633 nan 8.360 nan 0.000 0.458 30 A N 0.909 123.768 122.820 0.066 0.000 1.929 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 30 A C 2.018 179.764 177.584 0.270 0.000 1.176 30 A CA 1.221 53.306 52.037 0.080 0.000 0.628 30 A CB -0.341 18.555 19.000 -0.174 0.000 0.816 30 A HN 0.150 nan 8.150 nan 0.000 0.444 31 Q N -0.507 119.490 119.800 0.330 0.000 2.124 31 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 31 Q C 2.299 178.387 176.000 0.147 0.000 0.977 31 Q CA 1.413 57.373 55.803 0.261 0.000 0.850 31 Q CB -0.400 28.453 28.738 0.191 0.000 0.901 31 Q HN 0.680 nan 8.270 nan 0.000 0.429 32 A N 0.479 123.368 122.820 0.115 0.000 2.070 32 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 32 A C 1.765 179.392 177.584 0.071 0.000 1.159 32 A CA 0.944 53.028 52.037 0.077 0.000 0.656 32 A CB -0.336 18.701 19.000 0.061 0.000 0.800 32 A HN 0.308 nan 8.150 nan 0.000 0.453 33 L N -1.436 119.839 121.223 0.087 0.000 2.592 33 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 33 L C 1.478 178.401 176.870 0.087 0.000 1.127 33 L CA 0.511 55.395 54.840 0.073 0.000 0.884 33 L CB -0.028 42.069 42.059 0.063 0.000 1.065 33 L HN 0.548 nan 8.230 nan 0.000 0.457 34 G N -1.012 107.851 108.800 0.106 0.000 2.134 34 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.209 34 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.209 34 G C -0.235 174.747 174.900 0.137 0.000 0.993 34 G CA -0.418 44.735 45.100 0.088 0.000 0.669 34 G HN 0.316 nan 8.290 nan 0.000 0.519 35 W N 1.493 122.785 121.300 -0.013 0.000 2.381 35 W HA 0.518 5.178 4.660 0.000 0.000 0.321 35 W C -0.136 176.371 176.519 -0.020 0.000 1.407 35 W CA -0.553 56.777 57.345 -0.024 0.000 1.274 35 W CB 0.794 30.239 29.460 -0.025 0.000 1.310 35 W HN 0.295 nan 8.180 nan 0.000 0.551 36 V N 9.432 129.070 119.914 -0.459 0.000 2.326 36 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 36 V C 1.096 176.688 176.094 -0.836 0.000 1.015 36 V CA -0.080 61.879 62.300 -0.570 0.000 0.823 36 V CB 0.309 31.979 31.823 -0.255 0.000 1.009 36 V HN 0.852 nan 8.190 nan 0.000 0.436 37 A N 3.669 125.772 122.820 -1.196 0.000 1.917 37 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 37 A C 2.205 179.655 177.584 -0.224 0.000 1.182 37 A CA 2.423 53.971 52.037 -0.815 0.000 0.633 37 A CB -0.333 18.268 19.000 -0.664 0.000 0.819 37 A HN 0.696 nan 8.150 nan 0.000 0.448 38 S N -0.594 115.022 115.700 -0.141 0.000 2.507 38 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 38 S C 1.544 176.224 174.600 0.133 0.000 0.988 38 S CA 1.022 59.280 58.200 0.098 0.000 0.944 38 S CB -0.065 63.151 63.200 0.027 0.000 0.762 38 S HN 0.591 nan 8.310 nan 0.000 0.526 39 K N 0.202 120.532 120.400 -0.117 0.000 2.353 39 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 39 K C 1.076 177.334 176.600 -0.569 0.000 1.031 39 K CA 0.428 56.617 56.287 -0.163 0.000 1.079 39 K CB 0.387 32.818 32.500 -0.115 0.000 0.857 39 K HN 0.335 nan 8.250 nan 0.000 0.535 40 G N 3.928 112.137 108.800 -0.984 0.000 2.273 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 40 G C 0.098 174.807 174.900 -0.317 0.000 1.047 40 G CA 0.675 45.063 45.100 -1.186 0.000 0.869 40 G HN 0.494 nan 8.290 nan 0.000 0.502 41 N N -0.417 118.251 118.700 -0.054 0.000 2.273 41 N HA 0.226 4.966 4.740 -0.000 0.000 0.231 41 N C 1.617 177.251 175.510 0.207 0.000 1.134 41 N CA 0.101 53.190 53.050 0.065 0.000 0.856 41 N CB 0.234 38.737 38.487 0.027 0.000 1.068 41 N HN 0.399 nan 8.380 nan 0.000 0.510 42 L N 0.991 122.386 121.223 0.287 0.000 2.012 42 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 42 L C 2.180 179.100 176.870 0.083 0.000 1.073 42 L CA 1.980 56.873 54.840 0.089 0.000 0.748 42 L CB -0.829 41.049 42.059 -0.301 0.000 0.891 42 L HN 0.300 nan 8.230 nan 0.000 0.431 43 A N -1.430 121.472 122.820 0.136 0.000 2.066 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 43 A C 1.969 179.573 177.584 0.032 0.000 1.157 43 A CA 1.474 53.552 52.037 0.068 0.000 0.670 43 A CB -0.735 18.278 19.000 0.020 0.000 0.804 43 A HN 0.583 nan 8.150 nan 0.000 0.453 44 D N -0.164 120.262 120.400 0.044 0.000 2.103 44 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 44 D C 1.981 178.301 176.300 0.032 0.000 0.978 44 D CA 2.024 56.041 54.000 0.029 0.000 0.829 44 D CB -0.017 40.802 40.800 0.031 0.000 0.981 44 D HN 0.346 nan 8.370 nan 0.000 0.464 45 V N -2.049 117.897 119.914 0.054 0.000 2.649 45 V HA 0.425 4.545 4.120 -0.000 0.000 0.248 45 V C 1.037 177.147 176.094 0.028 0.000 1.054 45 V CA 0.905 63.235 62.300 0.050 0.000 1.073 45 V CB -0.316 31.558 31.823 0.085 0.000 0.699 45 V HN 0.224 nan 8.190 nan 0.000 0.463 46 A N 1.593 124.421 122.820 0.013 0.000 3.216 46 A HA 0.679 4.999 4.320 -0.000 0.000 0.321 46 A C -2.785 174.786 177.584 -0.022 0.000 1.042 46 A CA -1.344 50.685 52.037 -0.013 0.000 0.838 46 A CB -0.063 18.915 19.000 -0.037 0.000 1.136 46 A HN 0.389 nan 8.150 nan 0.000 0.483 47 P HA 0.177 nan 4.420 nan 0.000 0.260 47 P C 1.172 178.446 177.300 -0.042 0.000 1.172 47 P CA 2.244 65.329 63.100 -0.024 0.000 0.760 47 P CB 0.645 32.330 31.700 -0.024 0.000 0.773 48 G N 1.765 110.534 108.800 -0.051 0.000 2.213 48 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 48 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 48 G C 0.138 174.974 174.900 -0.106 0.000 0.991 48 G CA -0.180 44.873 45.100 -0.077 0.000 0.629 48 G HN 0.526 nan 8.290 nan 0.000 0.517 49 K N 0.761 121.107 120.400 -0.091 0.000 2.095 49 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 49 K C -0.124 176.384 176.600 -0.153 0.000 0.977 49 K CA -0.305 55.888 56.287 -0.156 0.000 0.900 49 K CB 1.635 34.046 32.500 -0.150 0.000 1.060 49 K HN 0.164 nan 8.250 nan 0.000 0.449 50 S N 0.698 116.203 115.700 -0.325 0.000 2.599 50 S HA 0.505 4.975 4.470 -0.000 0.000 0.294 50 S C -0.179 174.247 174.600 -0.290 0.000 1.094 50 S CA -0.826 57.164 58.200 -0.350 0.000 0.931 50 S CB 1.137 64.088 63.200 -0.415 0.000 1.093 50 S HN 0.303 nan 8.310 nan 0.000 0.488 51 I N 2.384 122.772 120.570 -0.304 0.000 2.496 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.285 51 I C 0.878 177.086 176.117 0.151 0.000 1.080 51 I CA 0.483 61.683 61.300 -0.167 0.000 1.404 51 I CB 0.012 37.834 38.000 -0.298 0.000 1.403 51 I HN 0.813 nan 8.210 nan 0.000 0.539 52 G N 2.610 111.532 108.800 0.203 0.000 2.579 52 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 52 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 52 G C -0.046 174.947 174.900 0.154 0.000 1.484 52 G CA 0.140 45.355 45.100 0.191 0.000 0.813 52 G HN 0.937 nan 8.290 nan 0.000 0.515 53 G N -0.287 108.616 108.800 0.171 0.000 2.231 53 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 53 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 53 G C -0.061 174.926 174.900 0.145 0.000 0.996 53 G CA 0.363 45.584 45.100 0.200 0.000 0.645 53 G HN 0.804 nan 8.290 nan 0.000 0.498 54 D N 0.693 121.168 120.400 0.126 0.000 2.339 54 D HA 0.416 5.055 4.640 -0.000 0.000 0.245 54 D C 1.207 177.558 176.300 0.085 0.000 1.115 54 D CA -0.089 53.974 54.000 0.104 0.000 0.917 54 D CB 1.083 41.954 40.800 0.119 0.000 1.192 54 D HN 0.317 nan 8.370 nan 0.000 0.428 55 I N 1.095 121.703 120.570 0.065 0.000 2.692 55 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 55 I C 0.174 176.357 176.117 0.110 0.000 1.159 55 I CA 0.115 61.448 61.300 0.055 0.000 1.423 55 I CB 0.297 38.309 38.000 0.019 0.000 1.380 55 I HN 0.172 nan 8.210 nan 0.000 0.580 56 F N 5.430 125.364 119.950 -0.027 0.000 2.427 56 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 56 F C 1.188 176.959 175.800 -0.048 0.000 1.125 56 F CA -0.635 57.331 58.000 -0.058 0.000 0.989 56 F CB 1.599 40.558 39.000 -0.067 0.000 1.165 56 F HN 0.532 nan 8.300 nan 0.000 0.442 57 S N 3.945 119.234 115.700 -0.686 0.000 2.402 57 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 57 S C 1.129 175.421 174.600 -0.514 0.000 1.021 57 S CA 1.349 59.261 58.200 -0.481 0.000 0.974 57 S CB -0.535 62.430 63.200 -0.391 0.000 0.800 57 S HN 0.899 nan 8.310 nan 0.000 0.484 58 N N 0.949 119.100 118.700 -0.916 0.000 2.747 58 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 58 N C 0.633 175.991 175.510 -0.253 0.000 1.107 58 N CA 0.997 53.793 53.050 -0.423 0.000 0.707 58 N CB -1.824 36.541 38.487 -0.203 0.000 1.054 58 N HN 0.728 nan 8.380 nan 0.000 0.555 59 R N 0.436 120.766 120.500 -0.283 0.000 2.105 59 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 59 R C 1.192 177.435 176.300 -0.096 0.000 1.135 59 R CA 1.680 57.682 56.100 -0.163 0.000 0.967 59 R CB -0.069 30.132 30.300 -0.165 0.000 0.861 59 R HN 0.513 nan 8.270 nan 0.000 0.442 60 E N -0.971 119.184 120.200 -0.074 0.000 2.478 60 E HA -0.010 4.340 4.350 -0.000 0.000 0.198 60 E C 0.680 177.273 176.600 -0.011 0.000 1.046 60 E CA 0.492 56.883 56.400 -0.015 0.000 0.870 60 E CB 0.216 29.940 29.700 0.041 0.000 0.818 60 E HN 0.669 nan 8.360 nan 0.000 0.527 61 G N 2.041 110.816 108.800 -0.042 0.000 2.160 61 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.251 61 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.251 61 G C 0.719 175.587 174.900 -0.053 0.000 1.008 61 G CA 0.727 45.799 45.100 -0.046 0.000 0.724 61 G HN 0.264 nan 8.290 nan 0.000 0.514 62 K N -0.989 119.383 120.400 -0.047 0.000 2.418 62 K HA 0.305 4.625 4.320 -0.000 0.000 0.195 62 K C 1.058 177.499 176.600 -0.265 0.000 1.035 62 K CA 0.329 56.604 56.287 -0.020 0.000 1.003 62 K CB 0.213 32.855 32.500 0.237 0.000 0.793 62 K HN 0.454 nan 8.250 nan 0.000 0.494 63 L N 1.596 122.517 121.223 -0.504 0.000 2.330 63 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 63 L C -2.395 174.311 176.870 -0.274 0.000 1.013 63 L CA -2.702 51.662 54.840 -0.793 0.000 0.816 63 L CB 1.150 42.253 42.059 -1.594 0.000 1.287 63 L HN -0.197 nan 8.230 nan 0.000 0.435 64 P HA 0.113 nan 4.420 nan 0.000 0.268 64 P C -0.332 177.145 177.300 0.295 0.000 1.204 64 P CA -0.161 63.031 63.100 0.152 0.000 0.768 64 P CB 0.601 32.431 31.700 0.217 0.000 0.842 65 G N 1.878 110.780 108.800 0.169 0.000 2.356 65 G HA2 0.560 4.520 3.960 -0.000 0.000 0.322 65 G HA3 0.560 4.520 3.960 -0.000 0.000 0.322 65 G C -1.065 173.873 174.900 0.062 0.000 1.125 65 G CA -0.498 44.693 45.100 0.152 0.000 0.885 65 G HN 0.391 nan 8.290 nan 0.000 0.467 66 K N 1.056 121.453 120.400 -0.004 0.000 2.578 66 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 66 K C 0.270 176.822 176.600 -0.079 0.000 0.955 66 K CA -0.544 55.706 56.287 -0.062 0.000 0.825 66 K CB 1.189 33.612 32.500 -0.128 0.000 1.151 66 K HN 0.580 nan 8.250 nan 0.000 0.432 67 S N 2.825 118.494 115.700 -0.053 0.000 2.507 67 S HA 0.300 4.770 4.470 -0.000 0.000 0.299 67 S C 0.997 175.558 174.600 -0.065 0.000 1.214 67 S CA 0.526 58.697 58.200 -0.049 0.000 1.137 67 S CB 0.154 63.333 63.200 -0.034 0.000 1.009 67 S HN 1.037 nan 8.310 nan 0.000 0.512 68 G N 1.656 110.412 108.800 -0.072 0.000 2.157 68 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 68 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 68 G C 0.068 174.893 174.900 -0.124 0.000 0.982 68 G CA 0.066 45.116 45.100 -0.083 0.000 0.650 68 G HN 1.259 nan 8.290 nan 0.000 0.527 69 S N 0.123 115.729 115.700 -0.157 0.000 2.537 69 S HA 0.830 5.299 4.470 -0.000 0.000 0.301 69 S C 0.198 174.639 174.600 -0.265 0.000 1.092 69 S CA 0.657 58.705 58.200 -0.252 0.000 1.048 69 S CB 1.512 64.511 63.200 -0.334 0.000 1.053 69 S HN 1.211 nan 8.310 nan 0.000 0.501 70 T N 1.428 115.788 114.554 -0.323 0.000 2.863 70 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 70 T C -0.979 173.504 174.700 -0.362 0.000 1.009 70 T CA -0.676 61.279 62.100 -0.242 0.000 0.989 70 T CB 0.592 69.367 68.868 -0.154 0.000 1.004 70 T HN 0.632 nan 8.240 nan 0.000 0.455 71 W N 1.382 122.594 121.300 -0.145 0.000 2.376 71 W HA 0.676 5.336 4.660 -0.000 0.000 0.322 71 W C 0.850 177.240 176.519 -0.215 0.000 1.160 71 W CA -0.849 56.392 57.345 -0.174 0.000 1.218 71 W CB 1.320 30.750 29.460 -0.050 0.000 1.205 71 W HN 0.528 nan 8.180 nan 0.000 0.559 72 R N 1.169 121.550 120.500 -0.198 0.000 2.888 72 R HA 0.485 4.825 4.340 -0.000 0.000 0.264 72 R C -0.802 175.289 176.300 -0.349 0.000 1.045 72 R CA -1.140 54.751 56.100 -0.349 0.000 0.962 72 R CB 2.401 32.351 30.300 -0.583 0.000 1.210 72 R HN 0.584 nan 8.270 nan 0.000 0.479 73 E N 0.185 120.354 120.200 -0.051 0.000 2.392 73 E HA 0.818 5.168 4.350 -0.000 0.000 0.269 73 E C -1.617 175.122 176.600 0.232 0.000 0.924 73 E CA -1.296 55.176 56.400 0.120 0.000 0.784 73 E CB 2.236 32.033 29.700 0.162 0.000 1.292 73 E HN 0.544 nan 8.360 nan 0.000 0.447 74 A N 1.534 124.489 122.820 0.226 0.000 2.520 74 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 74 A C -1.634 176.030 177.584 0.133 0.000 1.051 74 A CA -0.941 51.159 52.037 0.104 0.000 0.690 74 A CB 1.492 20.373 19.000 -0.198 0.000 1.281 74 A HN 0.609 nan 8.150 nan 0.000 0.402 75 D N 1.295 121.811 120.400 0.194 0.000 2.350 75 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 75 D C 0.015 176.396 176.300 0.136 0.000 1.119 75 D CA 0.404 54.478 54.000 0.124 0.000 0.886 75 D CB 0.778 41.603 40.800 0.041 0.000 1.195 75 D HN 0.307 nan 8.370 nan 0.000 0.437 76 I N 2.210 122.764 120.570 -0.026 0.000 2.693 76 I HA 0.211 4.381 4.170 -0.000 0.000 0.303 76 I C 0.468 176.483 176.117 -0.170 0.000 1.025 76 I CA -0.578 60.599 61.300 -0.206 0.000 1.086 76 I CB 1.529 39.091 38.000 -0.729 0.000 1.268 76 I HN 0.371 nan 8.210 nan 0.000 0.440 77 N N 2.421 121.022 118.700 -0.164 0.000 2.782 77 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 77 N C -0.687 174.814 175.510 -0.015 0.000 1.101 77 N CA 0.784 53.775 53.050 -0.099 0.000 0.764 77 N CB -1.661 36.762 38.487 -0.108 0.000 1.122 77 N HN 0.635 nan 8.380 nan 0.000 0.561 78 Y N 0.668 120.907 120.300 -0.101 0.000 2.330 78 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 78 Y C 1.657 177.498 175.900 -0.098 0.000 1.036 78 Y CA 0.718 58.769 58.100 -0.081 0.000 1.125 78 Y CB 1.030 39.442 38.460 -0.080 0.000 1.194 78 Y HN 0.153 nan 8.280 nan 0.000 0.469 79 T N -0.647 113.404 114.554 -0.839 0.000 3.105 79 T HA 0.313 4.663 4.350 -0.000 0.000 0.257 79 T C 0.040 174.241 174.700 -0.831 0.000 0.949 79 T CA 0.457 62.197 62.100 -0.600 0.000 0.959 79 T CB -0.240 68.442 68.868 -0.310 0.000 1.205 79 T HN 0.659 nan 8.240 nan 0.000 0.496 80 S N -0.588 114.501 115.700 -1.019 0.000 2.587 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 80 S C 0.101 174.514 174.600 -0.312 0.000 1.154 80 S CA -0.039 57.814 58.200 -0.579 0.000 0.824 80 S CB 1.263 64.333 63.200 -0.216 0.000 1.118 80 S HN 1.793 nan 8.310 nan 0.000 0.462 81 G N 0.463 109.281 108.800 0.029 0.000 2.548 81 G HA2 0.078 4.038 3.960 -0.000 0.000 0.208 81 G HA3 0.078 4.038 3.960 -0.000 0.000 0.208 81 G C -0.706 174.370 174.900 0.294 0.000 1.308 81 G CA -0.475 44.713 45.100 0.147 0.000 0.924 81 G HN 1.107 nan 8.290 nan 0.000 0.540 82 F N 1.349 121.456 119.950 0.261 0.000 2.485 82 F HA 0.462 4.989 4.527 -0.000 0.000 0.327 82 F C 1.914 177.920 175.800 0.343 0.000 1.203 82 F CA 0.309 58.478 58.000 0.282 0.000 1.295 82 F CB 0.388 39.504 39.000 0.193 0.000 1.191 82 F HN 0.479 nan 8.300 nan 0.000 0.588 83 R N 1.498 122.266 120.500 0.446 0.000 2.623 83 R HA 0.053 4.393 4.340 -0.000 0.000 0.271 83 R C 0.101 176.592 176.300 0.318 0.000 1.043 83 R CA -0.370 55.896 56.100 0.277 0.000 1.083 83 R CB 0.099 30.520 30.300 0.201 0.000 0.974 83 R HN 0.686 nan 8.270 nan 0.000 0.436 84 N N -0.346 118.494 118.700 0.234 0.000 2.443 84 N HA 0.051 4.791 4.740 -0.000 0.000 0.294 84 N C -0.136 175.324 175.510 -0.084 0.000 1.289 84 N CA -0.617 52.510 53.050 0.129 0.000 0.966 84 N CB 0.324 38.878 38.487 0.112 0.000 1.122 84 N HN 0.307 nan 8.380 nan 0.000 0.569 85 S N -1.960 113.582 115.700 -0.262 0.000 2.577 85 S HA 0.163 4.633 4.470 -0.000 0.000 0.219 85 S C -0.869 173.459 174.600 -0.452 0.000 0.962 85 S CA -0.273 57.466 58.200 -0.769 0.000 0.921 85 S CB -0.425 62.450 63.200 -0.542 0.000 0.789 85 S HN 0.495 nan 8.310 nan 0.000 0.497 86 D N 2.660 122.944 120.400 -0.192 0.000 2.198 86 D HA 0.484 5.124 4.640 -0.000 0.000 0.245 86 D C 0.250 176.535 176.300 -0.025 0.000 1.079 86 D CA -0.224 53.758 54.000 -0.029 0.000 0.854 86 D CB 0.886 41.720 40.800 0.056 0.000 1.148 86 D HN -0.015 nan 8.370 nan 0.000 0.456 87 R N 1.383 121.934 120.500 0.085 0.000 2.740 87 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 87 R C -0.741 175.762 176.300 0.338 0.000 0.998 87 R CA -0.846 55.323 56.100 0.115 0.000 0.900 87 R CB 2.147 32.451 30.300 0.007 0.000 1.223 87 R HN 0.445 nan 8.270 nan 0.000 0.466 88 I N 2.444 123.196 120.570 0.303 0.000 2.377 88 I HA 0.294 4.463 4.170 -0.000 0.000 0.293 88 I C -0.876 175.457 176.117 0.359 0.000 0.987 88 I CA -0.845 60.686 61.300 0.386 0.000 1.185 88 I CB 0.850 39.056 38.000 0.343 0.000 1.341 88 I HN 0.218 nan 8.210 nan 0.000 0.455 89 L N 8.939 130.371 121.223 0.347 0.000 2.305 89 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 89 L C -1.129 176.081 176.870 0.566 0.000 1.013 89 L CA -0.639 54.357 54.840 0.260 0.000 0.819 89 L CB 1.150 43.126 42.059 -0.140 0.000 1.227 89 L HN 0.563 nan 8.230 nan 0.000 0.417 90 Y N 0.897 121.487 120.300 0.484 0.000 2.386 90 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 90 Y C 0.108 176.037 175.900 0.050 0.000 1.002 90 Y CA -1.226 57.100 58.100 0.377 0.000 1.068 90 Y CB 1.176 39.816 38.460 0.300 0.000 1.203 90 Y HN 0.570 nan 8.280 nan 0.000 0.443 91 S N 1.283 116.768 115.700 -0.358 0.000 2.686 91 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 91 S C 0.719 174.839 174.600 -0.800 0.000 1.194 91 S CA -0.056 57.552 58.200 -0.986 0.000 0.990 91 S CB 1.143 63.436 63.200 -1.511 0.000 1.029 91 S HN 0.745 nan 8.310 nan 0.000 0.560 92 S N 0.526 115.751 115.700 -0.791 0.000 2.442 92 S HA -0.036 4.434 4.470 -0.000 0.000 0.236 92 S C 0.428 174.445 174.600 -0.972 0.000 1.007 92 S CA 1.011 58.730 58.200 -0.802 0.000 0.965 92 S CB -0.443 62.466 63.200 -0.485 0.000 0.773 92 S HN 0.722 nan 8.310 nan 0.000 0.504 93 D N -0.599 119.368 120.400 -0.721 0.000 2.427 93 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 93 D C -0.466 175.692 176.300 -0.237 0.000 1.157 93 D CA -0.212 53.524 54.000 -0.439 0.000 0.828 93 D CB -0.233 40.432 40.800 -0.225 0.000 0.974 93 D HN 0.470 nan 8.370 nan 0.000 0.498 94 W N 0.371 121.671 121.300 -0.000 0.000 5.121 94 W HA -0.246 4.414 4.660 -0.000 0.000 0.372 94 W C 0.008 176.579 176.519 0.087 0.000 1.394 94 W CA -0.559 56.836 57.345 0.082 0.000 0.885 94 W CB -2.238 27.287 29.460 0.108 0.000 2.520 94 W HN 0.077 nan 8.180 nan 0.000 1.455 95 L N 2.066 123.371 121.223 0.136 0.000 2.360 95 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 95 L C 0.301 177.397 176.870 0.376 0.000 1.121 95 L CA -0.241 54.724 54.840 0.208 0.000 0.845 95 L CB 0.142 42.319 42.059 0.197 0.000 1.143 95 L HN 0.012 nan 8.230 nan 0.000 0.452 96 I N 6.079 126.833 120.570 0.307 0.000 2.465 96 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 96 I C -0.724 175.506 176.117 0.188 0.000 1.014 96 I CA -0.483 61.029 61.300 0.352 0.000 1.093 96 I CB 1.220 39.373 38.000 0.255 0.000 1.267 96 I HN 0.527 nan 8.210 nan 0.000 0.431 97 Y N 4.415 124.848 120.300 0.222 0.000 2.562 97 Y HA 0.537 5.087 4.550 0.000 0.000 0.343 97 Y C 0.198 176.183 175.900 0.142 0.000 1.025 97 Y CA -0.748 57.423 58.100 0.118 0.000 1.082 97 Y CB 2.243 40.683 38.460 -0.033 0.000 1.264 97 Y HN 0.477 nan 8.280 nan 0.000 0.478 98 K N -0.451 120.083 120.400 0.223 0.000 2.340 98 K HA 0.820 5.140 4.320 -0.000 0.000 0.244 98 K C -1.311 175.374 176.600 0.140 0.000 0.973 98 K CA -0.888 55.462 56.287 0.106 0.000 0.828 98 K CB 2.351 34.557 32.500 -0.490 0.000 1.226 98 K HN 0.536 nan 8.250 nan 0.000 0.437 99 T N 0.098 114.699 114.554 0.077 0.000 2.916 99 T HA 0.318 4.668 4.350 -0.000 0.000 0.298 99 T C -0.255 174.391 174.700 -0.089 0.000 1.031 99 T CA -0.465 61.562 62.100 -0.123 0.000 0.993 99 T CB 1.370 70.006 68.868 -0.386 0.000 1.045 99 T HN 0.778 nan 8.240 nan 0.000 0.454 100 T N 0.012 114.488 114.554 -0.130 0.000 3.145 100 T HA 0.272 4.622 4.350 -0.000 0.000 0.281 100 T C 0.009 174.624 174.700 -0.141 0.000 1.003 100 T CA -0.230 61.827 62.100 -0.072 0.000 0.901 100 T CB -0.109 68.751 68.868 -0.015 0.000 1.112 100 T HN 0.628 nan 8.240 nan 0.000 0.535 101 D N -0.229 120.049 120.400 -0.203 0.000 2.908 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.361 101 D C -0.268 175.969 176.300 -0.104 0.000 1.416 101 D CA -0.758 53.160 54.000 -0.136 0.000 0.796 101 D CB -1.357 39.388 40.800 -0.090 0.000 1.185 101 D HN 0.435 nan 8.370 nan 0.000 0.451 102 H N 0.034 118.943 119.070 -0.268 0.000 2.672 102 H HA -0.243 4.313 4.556 0.000 0.000 0.325 102 H C -0.410 174.777 175.328 -0.235 0.000 1.158 102 H CA 0.877 56.718 56.048 -0.345 0.000 1.134 102 H CB -2.050 27.666 29.762 -0.077 0.000 1.553 102 H HN 0.286 nan 8.280 nan 0.000 0.419 103 Y N -3.684 116.510 120.300 -0.177 0.000 4.798 103 Y HA -0.417 4.133 4.550 -0.000 0.000 0.237 103 Y C 1.726 177.369 175.900 -0.428 0.000 1.017 103 Y CA 1.236 59.102 58.100 -0.391 0.000 2.010 103 Y CB -2.059 36.445 38.460 0.074 0.000 1.582 103 Y HN 0.611 nan 8.280 nan 0.000 0.621 104 Q N 0.251 119.924 119.800 -0.212 0.000 2.096 104 Q HA 0.013 4.353 4.340 -0.000 0.000 0.197 104 Q C 1.082 176.945 176.000 -0.228 0.000 0.964 104 Q CA 1.570 57.296 55.803 -0.127 0.000 0.838 104 Q CB 0.261 28.964 28.738 -0.059 0.000 0.906 104 Q HN 0.626 nan 8.270 nan 0.000 0.444 105 T N -2.223 112.102 114.554 -0.381 0.000 2.906 105 T HA 0.638 4.988 4.350 -0.000 0.000 0.295 105 T C -0.929 173.466 174.700 -0.508 0.000 1.061 105 T CA -0.804 61.114 62.100 -0.303 0.000 1.000 105 T CB 1.375 70.166 68.868 -0.128 0.000 1.103 105 T HN -0.065 nan 8.240 nan 0.000 0.486 106 F N 0.286 120.240 119.950 0.006 0.000 2.551 106 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 106 F C 0.326 176.210 175.800 0.140 0.000 1.089 106 F CA -0.657 57.371 58.000 0.048 0.000 0.915 106 F CB 2.909 41.888 39.000 -0.036 0.000 1.186 106 F HN 0.655 nan 8.300 nan 0.000 0.456 107 T N 2.511 117.269 114.554 0.340 0.000 2.841 107 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 107 T C -0.698 173.995 174.700 -0.012 0.000 0.991 107 T CA -0.948 61.238 62.100 0.144 0.000 0.966 107 T CB 1.556 70.417 68.868 -0.011 0.000 0.962 107 T HN 0.418 nan 8.240 nan 0.000 0.438 108 K N 3.547 123.775 120.400 -0.286 0.000 2.322 108 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 108 K C 0.652 177.056 176.600 -0.325 0.000 1.042 108 K CA -0.197 55.638 56.287 -0.754 0.000 0.958 108 K CB 0.352 32.407 32.500 -0.742 0.000 0.984 108 K HN 0.752 nan 8.250 nan 0.000 0.473 109 I N 0.258 120.675 120.570 -0.256 0.000 4.312 109 I HA 0.245 4.415 4.170 -0.000 0.000 0.324 109 I C 0.405 176.487 176.117 -0.058 0.000 1.298 109 I CA -0.572 60.659 61.300 -0.115 0.000 1.231 109 I CB 0.359 38.316 38.000 -0.072 0.000 1.152 109 I HN 0.265 nan 8.210 nan 0.000 0.421 110 R N 0.000 120.470 120.500 -0.049 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.102 56.100 0.004 0.000 0.921 110 R CB 0.000 30.337 30.300 0.061 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535